1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one

C19H27FN4O2 — CID 72925601

IUPAC1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
SMILESCN(C)C[C@H]1C[C@H](CO)CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1
InChIInChI=1S/C19H27FN4O2/c1-23(2)9-13-7-14(12-25)11-24(10-13)19(26)6-5-18-21-16-4-3-15(20)8-17(16)22-18/h3-4,8,13-14,25H,5-7,9-12H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyGWZGNRMPYFFWDU-KGLIPLIRSA-N
MW362.45 g/mol
LogP1.65
Rot. Bonds6

About 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one

1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 72925601) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
PubChem CID72925601
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
SMILESCN(C)C[C@H]1C[C@H](CO)CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1
InChIInChI=1S/C19H27FN4O2/c1-23(2)9-13-7-14(12-25)11-24(10-13)19(26)6-5-18-21-16-4-3-15(20)8-17(16)22-18/h3-4,8,13-14,25H,5-7,9-12H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyGWZGNRMPYFFWDU-KGLIPLIRSA-N
XLogP1.65
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72897161
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 74240102
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]ethanone
CID 118774627
7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643383
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42406527
3-(6-hydroxy-1H-benzimidazol-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 141321020
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-[(2S)-1-methylpiperidin-2-yl]propanamide
CID 95204074
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42483506
(3S)-3-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 97196027
1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
CID 126431490

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one (CID 72925601) is 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one is CN(C)C[C@H]1C[C@H](CO)CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1.
What is the InChIKey of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is GWZGNRMPYFFWDU-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-23(2)9-13-7-14(12-25)11-24(10-13)19(26)6-5-18-21-16-4-3-15(20)8-17(16)22-18/h3-4,8,13-14,25H,5-7,9-12H2,1-2H3,(H,21,22)/t13-,14+/m1/s1.
What are the key properties of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 362.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 72925601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).